API Documentation

Core infrastructure

pycc.wavefunction	wavefunction.py: top-level Wavefunction base class.
pycc.hamiltonian
pycc.device	Device / precision manager for PyCC wavefunctions.

Wavefunction methods

pycc.hfwfn	hfwfn.py: Hartree-Fock wavefunction and MO-basis analytic derivative properties.
pycc.mpwfn	mpwfn.py: Moller-Plesset perturbation-theory (MP2) wavefunction.
pycc.ccwfn

Coupled-cluster machinery

pycc.cchbar(ccwfn)	An RHF-CC Similarity-Transformed Hamiltonian object.
pycc.cclambda(ccwfn, hbar)	An RHF-CC wave function and energy object.
pycc.ccdensity(ccwfn, cclambda[, onlyone])	An RHF-CC Density object.
pycc.cctriples
pycc.ccresponse(ccdensity[, omega1, omega2])	An RHF-CC Response Property Object.
pycc.cceom(ccwfn, cchbar)	An Equation-of-Motion Coupled Cluster Object.

Hartree-Fock derivative properties

pycc.derivatives	derivatives.py: lazy MO-basis derivative-integral provider.
pycc.cphf	cphf.py: coupled-perturbed Hartree-Fock (CPHF) orbital response.

Real-time CC

pycc.rt.rtcc(ccwfn, cclambda, ccdensity, V)

A Real-time CC object for ODE propagation.

Local correlation

pycc.local
pycc.lccwfn